5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

C27H27N3O4S2 — CID 53323178

IUPAC5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-16-4-10-21(11-5-16)36(33,34)30-27(32)29-13-12-19-6-8-20(9-7-19)23-22-15-17(2)14-18(3)24(22)35-25(23)26(28)31/h4-11,14-15H,12-13H2,1-3H3,(H2,28,31)(H2,29,30,32)
InChIKeyLAYMRPNOHFPLQJ-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.82
Rot. Bonds7

About 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide

5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 53323178) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID53323178
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Name5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-16-4-10-21(11-5-16)36(33,34)30-27(32)29-13-12-19-6-8-20(9-7-19)23-22-15-17(2)14-18(3)24(22)35-25(23)26(28)31/h4-11,14-15H,12-13H2,1-3H3,(H2,28,31)(H2,29,30,32)
InChIKeyLAYMRPNOHFPLQJ-UHFFFAOYSA-N
XLogP4.82
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N,N,5,7-tetramethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 50898361
Methyl 5,7-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxylate
CID 53317904
5,7-dichloro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53317905
N,5,7-trimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53319234
5,7-difluoro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53320542
N,N,4,7-tetramethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53320543
7-chloro-N,N-dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)-5-(trifluoromethyl)benzo[b]thiophene-2-carboxamide
CID 53321855
N-(4-(5,7-dimethyl-2-(pyrrolidine-1-carbonyl)benzo[b]thiophen-3-yl)phenethylcarbamoyl)-4-methylbenzenesulfonamide
CID 53323010
3-(4-(2-(3-(2-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53323177
3-(4-(2-(3-(4-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
CID 53325840
N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1247036
N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 9438056

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide (CID 53323178) is 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(N)=O)sc4c(C)cc(C)cc34)cc2)cc1.
What is the InChIKey of 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LAYMRPNOHFPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-16-4-10-21(11-5-16)36(33,34)30-27(32)29-13-12-19-6-8-20(9-7-19)23-22-15-17(2)14-18(3)24(22)35-25(23)26(28)31/h4-11,14-15H,12-13H2,1-3H3,(H2,28,31)(H2,29,30,32).
What are the key properties of 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide?
5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).